MMsINC Database Search


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MMsINC code: MMs00010299

Type: Neutral
Formula: C₁₄H₁₂ClN₂+

SMILES:

Clc1ccc(cc1)Cc1[nH+]c2c([nH]1)cccc2

InChI:

InChI=1/C14H11ClN2/c15-11-7-5-10(6-8-11)9-14-16-12-3-1-2-4-13(12)17-14/h1-8H,9H2,(H,16,17)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.4562 kcal/mol

Physical Properties
Molecular Weight: 243.717 g/mol	logS: -4.14923	SlogP: 3.22617	Reactive groups: 0

Topological Properties
Globularity: 0.096029	Sterimol/B1: 3.71131	Sterimol/B2: 3.81224	Sterimol/B3: 3.97803
Sterimol/B4: 4.40091	Sterimol/L: 14.8138

Surface and Volume Properties
Accessible surface: 469.893	Positive charged surface: 260.649	Negative charged surface: 209.244	Volume: 232.5
Hydrophobic surface: 409.065	Hydrophilic surface: 60.828

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00010300
ACROSORGANICS-ZINC01655454